Research from The University of Nottingham's School of Chemistry has contributed
to a breakthrough in the complex world of understanding how the quantum mechanics
of chemical reactions work.
By understanding chemical processes better chemists will be able to conduct experiments
more quickly and accurately, and make new chemicals more cheaply and efficiently.
A study led by Dr Stuart Althorpe, Reader in Physical Chemistry, is published
in the August 19 issue of the prestigious international journal Science.
The research was carried out as part of a long-standing collaboration with a
colleague at the University of Durham, Dr Eckart Wrede, and provides a leap forward
for scientists all over the world.
Dr Althorpe said: “This work provides another vital piece of the jigsaw for understanding
how chemical reactions work.
“Since the late 1920s chemists have been trying to gain a better understanding
of all the different factors that occur during a chemical reaction particularly
in terms of quantum mechanics — or put simply, how atoms and molecules behave
during a chemical reaction. Our research takes us an important step closer to
fully understanding these chemical processes in the greatest possible detail.”
Dr Wrede added: “This research will be helpful to solve reactions which can cause
pollution in combustion processes or in the atmosphere.
“It can help to narrow down which reactions are the most polluting and should
be examined more urgently to find ways to reduce their effects.”
The Nottingham group used a sophisticated supercomputer, the £5m High Performance
Computing (HPC) facility, to calculate the quantum behaviour of the atoms and
molecules throughout a chemical reaction. The HPC, which had its official launch
at the University Park campus earlier this year, is one of the world's most powerful
supercomputers and can perform three million million calculations per second.
The Durham group then created a ‘billiard ball movie' which allowed them to watch
the motion of the atoms and molecules and learn more about how they reacted with
each other. They found that only in certain situations did the movement of atoms
and molecules speed up or slow down a chemical reaction.
Professor David Clary, of Oxford University, has written a Science Perspectives
article on the research in the same issue of Science. He said: "The clever paper
by Dr Althorpe and co-workers is a novel and definitive theoretical study on
the simplest chemical reaction of hydrogen atoms with hydrogen molecules."
More information is available from
Dr Stuart Althorpe, School of Chemistry,
University of Nottingham,
on +44 (0)115 951 3559,
or Press Officer
in the University's Public Affairs Office
on +44 (0)115 846 8092,